USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 78 hydrogens (9 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 5 THR OG1 : rot -27:sc= 0.714 USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 HIS : no HD1:sc= -0.939 K(o=-0.94,f=-2.7!) USER MOD Single : A 1 HIS N :NH3+ 147:sc= -0.604! (180deg=-1.35) USER MOD Single : A 8 SER OG : rot 91:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -23.515 9.049 20.723 1.00 0.00 N ATOM 2 CA HIS A 1 -23.924 7.766 21.353 1.00 0.00 C ATOM 3 C HIS A 1 -23.971 6.640 20.324 1.00 0.00 C ATOM 4 O HIS A 1 -25.046 6.180 19.940 1.00 0.00 O ATOM 5 CB HIS A 1 -25.300 7.943 22.010 1.00 0.00 C ATOM 6 CG HIS A 1 -26.101 9.085 21.459 1.00 0.00 C ATOM 7 ND1 HIS A 1 -26.550 9.132 20.155 1.00 0.00 N ATOM 8 CD2 HIS A 1 -26.534 10.228 22.044 1.00 0.00 C ATOM 9 CE1 HIS A 1 -27.222 10.253 19.963 1.00 0.00 C ATOM 10 NE2 HIS A 1 -27.227 10.935 21.093 1.00 0.00 N ATOM 0 H1 HIS A 1 -23.991 9.839 21.203 1.00 0.00 H new ATOM 0 H2 HIS A 1 -22.485 9.164 20.806 1.00 0.00 H new ATOM 0 H3 HIS A 1 -23.782 9.043 19.718 1.00 0.00 H new ATOM 0 HA HIS A 1 -23.188 7.495 22.110 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -25.870 7.022 21.888 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -25.162 8.093 23.081 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -26.365 10.527 23.068 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -27.688 10.559 19.038 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -27.674 11.841 21.236 1.00 0.00 H new HETATM 21 N AIB A 2 -22.794 6.202 19.884 1.00 0.00 N HETATM 22 CA AIB A 2 -22.690 5.126 18.896 1.00 0.00 C HETATM 23 C AIB A 2 -23.380 5.556 17.596 1.00 0.00 C HETATM 24 O AIB A 2 -22.729 6.045 16.673 1.00 0.00 O HETATM 25 CB1 AIB A 2 -23.326 3.859 19.438 1.00 0.00 C HETATM 26 CB2 AIB A 2 -21.229 4.824 18.623 1.00 0.00 C HETATM 0 H AIB A 2 -21.897 6.575 20.195 1.00 0.00 H new HETATM 0 HB11 AIB A 2 -23.244 3.065 18.696 1.00 0.00 H new HETATM 0 HB12 AIB A 2 -22.814 3.557 20.352 1.00 0.00 H new HETATM 0 HB13 AIB A 2 -24.378 4.044 19.656 1.00 0.00 H new HETATM 0 HB21 AIB A 2 -21.154 4.023 17.888 1.00 0.00 H new HETATM 0 HB22 AIB A 2 -20.739 5.718 18.237 1.00 0.00 H new HETATM 0 HB23 AIB A 2 -20.743 4.514 19.548 1.00 0.00 H new ATOM 34 N GLU A 3 -24.696 5.374 17.532 1.00 0.00 N ATOM 35 CA GLU A 3 -25.461 5.745 16.348 1.00 0.00 C ATOM 36 C GLU A 3 -25.441 7.256 16.141 1.00 0.00 C ATOM 37 O GLU A 3 -25.531 7.739 15.012 1.00 0.00 O ATOM 38 CB GLU A 3 -26.904 5.254 16.471 1.00 0.00 C ATOM 39 CG GLU A 3 -27.724 5.449 15.206 1.00 0.00 C ATOM 40 CD GLU A 3 -28.593 6.691 15.260 1.00 0.00 C ATOM 41 OE1 GLU A 3 -29.706 6.612 15.823 1.00 0.00 O ATOM 42 OE2 GLU A 3 -28.161 7.741 14.740 1.00 0.00 O ATOM 0 H GLU A 3 -25.253 4.972 18.286 1.00 0.00 H new ATOM 0 HA GLU A 3 -24.997 5.271 15.483 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -26.898 4.195 16.730 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -27.389 5.780 17.293 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -27.053 5.516 14.349 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -28.356 4.575 15.048 1.00 0.00 H new ATOM 49 N GLY A 4 -25.321 7.998 17.237 1.00 0.00 N ATOM 50 CA GLY A 4 -25.290 9.446 17.154 1.00 0.00 C ATOM 51 C GLY A 4 -24.056 9.961 16.439 1.00 0.00 C ATOM 52 O GLY A 4 -24.072 11.052 15.870 1.00 0.00 O ATOM 0 H GLY A 4 -25.245 7.622 18.182 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -26.181 9.796 16.632 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -25.325 9.865 18.160 1.00 0.00 H new ATOM 56 N THR A 5 -22.984 9.175 16.467 1.00 0.00 N ATOM 57 CA THR A 5 -21.736 9.559 15.816 1.00 0.00 C ATOM 58 C THR A 5 -21.247 10.913 16.320 1.00 0.00 C ATOM 59 O THR A 5 -21.915 11.566 17.122 1.00 0.00 O ATOM 60 CB THR A 5 -21.892 9.621 14.285 1.00 0.00 C ATOM 61 OG1 THR A 5 -22.585 10.817 13.909 1.00 0.00 O ATOM 62 CG2 THR A 5 -22.651 8.407 13.768 1.00 0.00 C ATOM 0 H THR A 5 -22.954 8.268 16.933 1.00 0.00 H new ATOM 0 HA THR A 5 -21.003 8.793 16.067 1.00 0.00 H new ATOM 0 HB THR A 5 -20.896 9.624 13.842 1.00 0.00 H new ATOM 0 HG1 THR A 5 -23.164 11.105 14.646 1.00 0.00 H new ATOM 0 HG21 THR A 5 -22.749 8.473 12.684 1.00 0.00 H new ATOM 0 HG22 THR A 5 -22.106 7.499 14.028 1.00 0.00 H new ATOM 0 HG23 THR A 5 -23.642 8.378 14.220 1.00 0.00 H new ATOM 70 N PHE A 6 -20.077 11.329 15.845 1.00 0.00 N ATOM 71 CA PHE A 6 -19.495 12.606 16.247 1.00 0.00 C ATOM 72 C PHE A 6 -20.466 13.757 15.994 1.00 0.00 C ATOM 73 O PHE A 6 -20.529 14.710 16.771 1.00 0.00 O ATOM 74 CB PHE A 6 -18.186 12.851 15.493 1.00 0.00 C ATOM 75 CG PHE A 6 -17.529 14.160 15.833 1.00 0.00 C ATOM 76 CD1 PHE A 6 -17.435 14.581 17.150 1.00 0.00 C ATOM 77 CD2 PHE A 6 -17.008 14.968 14.836 1.00 0.00 C ATOM 78 CE1 PHE A 6 -16.831 15.783 17.466 1.00 0.00 C ATOM 79 CE2 PHE A 6 -16.404 16.171 15.145 1.00 0.00 C ATOM 80 CZ PHE A 6 -16.315 16.580 16.462 1.00 0.00 C ATOM 0 H PHE A 6 -19.512 10.800 15.180 1.00 0.00 H new ATOM 0 HA PHE A 6 -19.290 12.561 17.317 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -17.493 12.039 15.713 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -18.383 12.821 14.421 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -17.838 13.963 17.938 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -17.075 14.654 13.805 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -16.762 16.099 18.496 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -16.002 16.792 14.358 1.00 0.00 H new ATOM 0 HZ PHE A 6 -15.843 17.520 16.706 1.00 0.00 H new ATOM 90 N THR A 7 -21.218 13.663 14.903 1.00 0.00 N ATOM 91 CA THR A 7 -22.182 14.698 14.548 1.00 0.00 C ATOM 92 C THR A 7 -23.199 14.915 15.663 1.00 0.00 C ATOM 93 O THR A 7 -23.306 16.010 16.214 1.00 0.00 O ATOM 94 CB THR A 7 -22.930 14.348 13.249 1.00 0.00 C ATOM 95 OG1 THR A 7 -21.994 13.969 12.232 1.00 0.00 O ATOM 96 CG2 THR A 7 -23.757 15.530 12.767 1.00 0.00 C ATOM 0 H THR A 7 -21.179 12.881 14.249 1.00 0.00 H new ATOM 0 HA THR A 7 -21.614 15.616 14.397 1.00 0.00 H new ATOM 0 HB THR A 7 -23.601 13.514 13.455 1.00 0.00 H new ATOM 0 HG1 THR A 7 -22.477 13.746 11.409 1.00 0.00 H new ATOM 0 HG21 THR A 7 -24.277 15.260 11.848 1.00 0.00 H new ATOM 0 HG22 THR A 7 -24.487 15.799 13.531 1.00 0.00 H new ATOM 0 HG23 THR A 7 -23.101 16.379 12.577 1.00 0.00 H new ATOM 104 N SER A 8 -23.946 13.866 15.991 1.00 0.00 N ATOM 105 CA SER A 8 -24.956 13.946 17.040 1.00 0.00 C ATOM 106 C SER A 8 -24.309 13.977 18.422 1.00 0.00 C ATOM 107 O SER A 8 -24.865 14.541 19.364 1.00 0.00 O ATOM 108 CB SER A 8 -25.920 12.762 16.944 1.00 0.00 C ATOM 109 OG SER A 8 -26.154 12.404 15.593 1.00 0.00 O ATOM 0 H SER A 8 -23.871 12.951 15.546 1.00 0.00 H new ATOM 0 HA SER A 8 -25.513 14.872 16.899 1.00 0.00 H new ATOM 0 HB2 SER A 8 -25.508 11.909 17.484 1.00 0.00 H new ATOM 0 HB3 SER A 8 -26.864 13.018 17.425 1.00 0.00 H new ATOM 0 HG SER A 8 -25.506 11.722 15.318 1.00 0.00 H new ATOM 115 N ASP A 9 -23.132 13.368 18.537 1.00 0.00 N ATOM 116 CA ASP A 9 -22.414 13.329 19.807 1.00 0.00 C ATOM 117 C ASP A 9 -22.149 14.737 20.329 1.00 0.00 C ATOM 118 O ASP A 9 -22.843 15.218 21.225 1.00 0.00 O ATOM 119 CB ASP A 9 -21.092 12.574 19.650 1.00 0.00 C ATOM 120 CG ASP A 9 -21.233 11.093 19.940 1.00 0.00 C ATOM 121 OD1 ASP A 9 -21.603 10.744 21.081 1.00 0.00 O ATOM 122 OD2 ASP A 9 -20.972 10.282 19.027 1.00 0.00 O ATOM 0 H ASP A 9 -22.656 12.896 17.768 1.00 0.00 H new ATOM 0 HA ASP A 9 -23.040 12.805 20.530 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -20.719 12.708 18.635 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -20.349 13.004 20.322 1.00 0.00 H new ATOM 127 N PHE A 10 -21.139 15.393 19.765 1.00 0.00 N ATOM 128 CA PHE A 10 -20.780 16.745 20.177 1.00 0.00 C ATOM 129 C PHE A 10 -20.353 16.767 21.642 1.00 0.00 C ATOM 130 O PHE A 10 -20.845 15.984 22.454 1.00 0.00 O ATOM 131 CB PHE A 10 -21.958 17.698 19.959 1.00 0.00 C ATOM 132 CG PHE A 10 -21.922 18.404 18.633 1.00 0.00 C ATOM 133 CD1 PHE A 10 -21.580 17.721 17.476 1.00 0.00 C ATOM 134 CD2 PHE A 10 -22.232 19.752 18.543 1.00 0.00 C ATOM 135 CE1 PHE A 10 -21.547 18.369 16.256 1.00 0.00 C ATOM 136 CE2 PHE A 10 -22.200 20.405 17.325 1.00 0.00 C ATOM 137 CZ PHE A 10 -21.857 19.713 16.180 1.00 0.00 C ATOM 0 H PHE A 10 -20.555 15.010 19.022 1.00 0.00 H new ATOM 0 HA PHE A 10 -19.940 17.076 19.566 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -22.889 17.136 20.037 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -21.966 18.441 20.757 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -21.337 16.670 17.529 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -22.502 20.298 19.435 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -21.279 17.825 15.362 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -22.443 21.456 17.269 1.00 0.00 H new ATOM 0 HZ PHE A 10 -21.831 20.221 15.228 1.00 0.00 H new ATOM 147 N PHE A 11 -19.433 17.666 21.972 1.00 0.00 N ATOM 148 CA PHE A 11 -18.939 17.786 23.339 1.00 0.00 C ATOM 149 C PHE A 11 -19.437 19.074 23.987 1.00 0.00 C ATOM 150 O PHE A 11 -19.917 19.979 23.305 1.00 0.00 O ATOM 151 CB PHE A 11 -17.410 17.750 23.355 1.00 0.00 C ATOM 152 CG PHE A 11 -16.828 16.630 22.540 1.00 0.00 C ATOM 153 CD1 PHE A 11 -17.374 15.357 22.598 1.00 0.00 C ATOM 154 CD2 PHE A 11 -15.734 16.849 21.718 1.00 0.00 C ATOM 155 CE1 PHE A 11 -16.840 14.325 21.850 1.00 0.00 C ATOM 156 CE2 PHE A 11 -15.196 15.820 20.967 1.00 0.00 C ATOM 157 CZ PHE A 11 -15.750 14.556 21.033 1.00 0.00 C ATOM 0 H PHE A 11 -19.014 18.322 21.313 1.00 0.00 H new ATOM 0 HA PHE A 11 -19.321 16.942 23.913 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -17.028 18.699 22.979 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -17.068 17.655 24.385 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -18.226 15.170 23.235 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -15.296 17.835 21.663 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -17.275 13.338 21.904 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -14.344 16.004 20.330 1.00 0.00 H new ATOM 0 HZ PHE A 11 -15.332 13.751 20.447 1.00 0.00 H new HETATM 167 N NH2 A 12 -19.323 19.154 25.308 1.00 0.00 N TER 170 NH2 A 12